ethyl 1-(2-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 793333
• 分子式: C24H26FNO4
• 平均质量: 411.4659432
• 单一同位素质量: 411.18458654
• SMILES: C1(CN(C(=O)c2c(C(=O)C)cccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FNO4/c1-3-30-23(29)24(15-18-9-11-19(25)12-10-18)13-6-14-26(16-24)22(28)21-8-5-4-7-20(21)17(2)27/h4-5,7-12H,3,6,13-16H2,1-2H3
• InChIKey: POQURUIEJUBXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2-acetylbenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.479723
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8376946
• LogD (pH = 7.4): 3.8376946
• Log P: 3.8376946
• 摩尔折射率: 112.4916 cm^3
• 极化性: 42.77763 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.26
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5